2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate

C20H39NO4 — CID 87175063

IUPAC2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)[O-])(C(=O)O)[N+](C)(C)C(C)C
InChIInChI=1S/C20H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-20(18(22)23,19(24)25)21(4,5)17(2)3/h17H,6-16H2,1-5H3,(H-,22,23,24,25)
InChIKeyDTDHYVIZRQEBFL-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.36
Rot. Bonds15

About 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate

2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate (PubChem CID 87175063) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate.

Molecular Properties

Compound Name2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate
PubChem CID87175063
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)[O-])(C(=O)O)[N+](C)(C)C(C)C
InChIInChI=1S/C20H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-20(18(22)23,19(24)25)21(4,5)17(2)3/h17H,6-16H2,1-5H3,(H-,22,23,24,25)
InChIKeyDTDHYVIZRQEBFL-UHFFFAOYSA-N
XLogP3.36
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium 2,2-didodecylpropanedioate
CID 153423845
lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
CID 139411544
barium(2+);decane;2-propan-2-ylpropanedioate
CID 175226108
2-hexyl-2-methylpentadecanoate
CID 57350898
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-carboxy-2-(trimethylazaniumyl)butanoate
CID 22046213
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate?
The IUPAC name of 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate (CID 87175063) is 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate.
What is the SMILES notation for 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate?
The canonical SMILES for 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate is CCCCCCCCCCCCC(C(=O)[O-])(C(=O)O)[N+](C)(C)C(C)C.
What is the InChIKey of 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate?
The InChIKey is DTDHYVIZRQEBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-20(18(22)23,19(24)25)21(4,5)17(2)3/h17H,6-16H2,1-5H3,(H-,22,23,24,25).
What are the key properties of 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate?
2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate has a molecular weight of 357.54 g/mol, XLogP of 3.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate is sourced from PubChem (CID 87175063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).